4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(3-fluorophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;11-(3-fluorophenyl)-4,18-dimethyl-8,14-bis(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;11-(3-fluorophenyl)-4,18-di(propan-2-yl)-8,14-bis(4-propan-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C140H136B3F3N6 — CID 165095098

About 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(3-fluorophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;11-(3-fluorophenyl)-4,18-dimethyl-8,14-bis(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;11-(3-fluorophenyl)-4,18-di(propan-2-yl)-8,14-bis(4-propan-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(3-fluorophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;11-(3-fluorophenyl)-4,18-dimethyl-8,14-bis(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;11-(3-fluorophenyl)-4,18-di(propan-2-yl)-8,14-bis(4-propan-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 165095098) has the molecular formula C140H136B3F3N6 and a molecular weight of 1992.10 g/mol. Its IUPAC name is 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(3-fluorophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;11-(3-fluorophenyl)-4,18-dimethyl-8,14-bis(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;11-(3-fluorophenyl)-4,18-di(propan-2-yl)-8,14-bis(4-propan-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(3-fluorophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;11-(3-fluorophenyl)-4,18-dimethyl-8,14-bis(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;11-(3-fluorophenyl)-4,18-di(propan-2-yl)-8,14-bis(4-propan-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 165095098
• Molecular Formula: C140H136B3F3N6
• Molecular Weight: 1992.10 g/mol
• Exact Mass: 1991.11
• IUPAC Name: 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(3-fluorophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;11-(3-fluorophenyl)-4,18-dimethyl-8,14-bis(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;11-(3-fluorophenyl)-4,18-di(propan-2-yl)-8,14-bis(4-propan-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• SMILES: CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(C(C)(C)C)ccc4N(c4ccc(C(C)(C)C)cc4)c4cc(-c5cccc(F)c5)cc2c43)cc1.CC(C)c1ccc(N2c3ccc(C(C)C)cc3B3c4cc(C(C)C)ccc4N(c4ccc(C(C)C)cc4)c4cc(-c5cccc(F)c5)cc2c43)cc1.Cc1ccc(N2c3ccc(C)cc3B3c4cc(C)ccc4N(c4ccc(C)cc4)c4cc(-c5cccc(F)c5)cc2c43)cc1
• InChI: InChI=1S/C52H56BFN2.C48H48BFN2.C40H32BFN2/c1-49(2,3)35-16-22-40(23-17-35)55-44-26-20-37(51(7,8)9)31-42(44)53-43-32-38(52(10,11)12)21-27-45(43)56(41-24-18-36(19-25-41)50(4,5)6)47-30-34(29-46(55)48(47)53)33-14-13-15-39(54)28-33;1-29(2)33-12-18-40(19-13-33)51-44-22-16-35(31(5)6)25-42(44)49-43-26-36(32(7)8)17-23-45(43)52(41-20-14-34(15-21-41)30(3)4)47-28-38(27-46(51)48(47)49)37-10-9-11-39(50)24-37;1-25-8-14-32(15-9-25)43-36-18-12-27(3)20-34(36)41-35-21-28(4)13-19-37(35)44(33-16-10-26(2)11-17-33)39-24-30(23-38(43)40(39)41)29-6-5-7-31(42)22-29/h13-32H,1-12H3;9-32H,1-8H3;5-24H,1-4H3
• InChIKey: XJBRDYBEVVKMOD-UHFFFAOYSA-N
• XLogP: 33.64
• TPSA: 19.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1992.10
LogP ≤ 5	33.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(3-fluorophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;11-(3-fluorophenyl)-4,18-dimethyl-8,14-bis(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;11-(3-fluorophenyl)-4,18-di(propan-2-yl)-8,14-bis(4-propan-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(3-fluorophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;11-(3-fluorophenyl)-4,18-dimethyl-8,14-bis(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;11-(3-fluorophenyl)-4,18-di(propan-2-yl)-8,14-bis(4-propan-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 165095098) is 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(3-fluorophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;11-(3-fluorophenyl)-4,18-dimethyl-8,14-bis(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;11-(3-fluorophenyl)-4,18-di(propan-2-yl)-8,14-bis(4-propan-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(3-fluorophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;11-(3-fluorophenyl)-4,18-dimethyl-8,14-bis(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;11-(3-fluorophenyl)-4,18-di(propan-2-yl)-8,14-bis(4-propan-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(3-fluorophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;11-(3-fluorophenyl)-4,18-dimethyl-8,14-bis(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;11-(3-fluorophenyl)-4,18-di(propan-2-yl)-8,14-bis(4-propan-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(C(C)(C)C)ccc4N(c4ccc(C(C)(C)C)cc4)c4cc(-c5cccc(F)c5)cc2c43)cc1.CC(C)c1ccc(N2c3ccc(C(C)C)cc3B3c4cc(C(C)C)ccc4N(c4ccc(C(C)C)cc4)c4cc(-c5cccc(F)c5)cc2c43)cc1.Cc1ccc(N2c3ccc(C)cc3B3c4cc(C)ccc4N(c4ccc(C)cc4)c4cc(-c5cccc(F)c5)cc2c43)cc1.

What is the InChIKey of 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(3-fluorophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;11-(3-fluorophenyl)-4,18-dimethyl-8,14-bis(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;11-(3-fluorophenyl)-4,18-di(propan-2-yl)-8,14-bis(4-propan-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is XJBRDYBEVVKMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H56BFN2.C48H48BFN2.C40H32BFN2/c1-49(2,3)35-16-22-40(23-17-35)55-44-26-20-37(51(7,8)9)31-42(44)53-43-32-38(52(10,11)12)21-27-45(43)56(41-24-18-36(19-25-41)50(4,5)6)47-30-34(29-46(55)48(47)53)33-14-13-15-39(54)28-33;1-29(2)33-12-18-40(19-13-33)51-44-22-16-35(31(5)6)25-42(44)49-43-26-36(32(7)8)17-23-45(43)52(41-20-14-34(15-21-41)30(3)4)47-28-38(27-46(51)48(47)49)37-10-9-11-39(50)24-37;1-25-8-14-32(15-9-25)43-36-18-12-27(3)20-34(36)41-35-21-28(4)13-19-37(35)44(33-16-10-26(2)11-17-33)39-24-30(23-38(43)40(39)41)29-6-5-7-31(42)22-29/h13-32H,1-12H3;9-32H,1-8H3;5-24H,1-4H3.

What are the key properties of 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(3-fluorophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;11-(3-fluorophenyl)-4,18-dimethyl-8,14-bis(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;11-(3-fluorophenyl)-4,18-di(propan-2-yl)-8,14-bis(4-propan-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(3-fluorophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;11-(3-fluorophenyl)-4,18-dimethyl-8,14-bis(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;11-(3-fluorophenyl)-4,18-di(propan-2-yl)-8,14-bis(4-propan-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 1992.10 g/mol, XLogP of 33.64, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(3-fluorophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;11-(3-fluorophenyl)-4,18-dimethyl-8,14-bis(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;11-(3-fluorophenyl)-4,18-di(propan-2-yl)-8,14-bis(4-propan-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 165095098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).